CAS 1114561-85-1 (S)-6-(2-hydroxy-2-methyl-propyl)-3-{(S)-1-[4-(1-methyl-2-oxo-1,2-dihydro-pyridin-4-yl)-phenyl]-ethyl}-6-phenyl-[1,3]oxazinan-2-one molecular structure

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CAS RN: 1114561-85-1

(S)-6-(2-hydroxy-2-methyl-propyl)-3-{(S)-1-[4-(1-methyl-2-oxo-1,2-dihydro-pyridin-4-yl)-phenyl]-ethyl}-6-phenyl-[1,3]oxazinan-2-one

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Batchno.20250919	1mg	Out of stock	Inquiry

Product code: starshine_CAS1114561-85-1
Purity/Analytical Methods: >99.0%

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1114561-85-1 / (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

BI-135585 | DA4HT8614K | UNII-DA4HT8614K

Standard CAS: 1114561-85-1 Multi CAS: Yes

Basic Information Computed Properties

Basic Information

CAS

1114561-85-1

Multi CAS

Yes

Molecular Formula

C28H32N2O4

Molecular Weight

460.600000

Exact Mass

460.236208

SMILES

C[C@@H](C1=CC=C(C=C1)C2=CC(=O)N(C=C2)C)N3CC[C@](OC3=O)(CC(C)(C)O)C4=CC=CC=C4

InChI

InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3/t20-,28-/m0/s1

InChIKey

TXNPQZGSVXLGGP-MMTVBGGISA-N

Synonyms

BI-135585 DA4HT8614K UNII-DA4HT8614K (6S)-6-(2-Hydroxy-2-methylpropyl)-3-((1S)-1-(4-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one 2H-1,3-Oxazin-2-one, 3-((1S)-1-(4-(1,2-dihydro-1-methyl-2-oxo-4-pyridinyl)phenyl)ethyl)tetrahydro-6-(2-hydroxy-2-methylpropyl)-6-phenyl-, (6S)-

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.36

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

132.37

TPSA

71.77

LogP / Solubility

WLOGP

5.01

MLOGP

4.44

XLogP3

3.4

Consensus LogP

4.28

Log S (ESOL)

-5.85

Class (ESOL)

Slightly soluble

Log S (Ali)

-6.96

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-7.53

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-1.97

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

(S)-6-(2-hydroxy-2-methyl-propyl)-3-{(S)-1-[4-(1-methyl-2-oxo-1,2-dihydro-pyridin-4-yl)-phenyl]-ethyl}-6-phenyl-[1,3]oxazinan-2-one

Product Availability

1114561-85-1 / (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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